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Development of spectroscopic approaches for the characterisation of new pharmaceutical modalities

Academic Supervisors: Steven P. Brown and Pete O’Connor

Astra Zeneca Industry Supervisors: Les Hughes, Andy Ray, Helen Blade


For pharmaceutical companies, there is increasing interest in new modalities for drug discovery; this creates new challenges for analytical science.

The project will scope out the feasibility of extracting structural and dynamic insight via two analytical science approaches, NMR crystallography and FT-ICR mass spectrometry.

The solid-state NMR characterisation experiments that are applied to small molecule pharmaceuticals, e.g., two-dimensional 1H-1H double-quantum/ single-quantum 1H-13C and 14N-1H heteronuclear correlation spectra under magic-angle spinning, will be applied. This will be complemented by the calculation of NMR parameters, e.g., chemical shifts by the gauge-including projector augmented wave (GIPAW) method in the density-functional theory (DFT) code, CASTEP, using crystal structure data as input.

The mass spectrometry characterisation will predominantly use FTICR mass spectrometry. It will involve the highest levels of mass spectrometry resolution and accuracy currently possible which should allow ready resolution of the hyperfine isotopic structure which is useful for characterisation of the isotopically labelled samples used in NMR. Additionally, tandem mass spectrometry experiments using CID, ExD, IRMPD, and UVPD will be used to gain structural information and ion mobility separations will be used to characterise different conformers or structural isomers. Finally, the new 2-dimensional mass spectrometry methods on the FTICR mass spectrometer will be explored to reveal any new structural information available from these methods.